ergo
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Functionality for parsing a file in xyz file format, storing the result as a molecule object. More...
#include <stdio.h>
#include <stdlib.h>
#include <memory.h>
#include <math.h>
#include <string.h>
#include <cassert>
#include "xyz_file_parser.h"
#include "output.h"
#include "memorymanag.h"
#include "units.h"
#include "atom_labels.h"
#include "utilities.h"
Functions | |
int | readMoleculeFileInXyzFormat (Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges) |
Functionality for parsing a file in xyz file format, storing the result as a molecule object.
int readMoleculeFileInXyzFormat | ( | Molecule & | result, |
const char * | fileName, | ||
int | netCharge, | ||
bool | expectPlainCharges | ||
) |
References Molecule::addAtom(), do_output(), get_charge_int_from_atom_label(), mat::get_file_size(), Molecule::getNoOfAtoms(), LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, Molecule::setNetCharge(), and UNIT_one_Angstrom.
Referenced by main(), and Molecule::setFromMoleculeFile().